3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione

C12H22N2S — CID 64864532

IUPAC3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)CCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-9(2)6-5-7-14-11(10(3)4)8-13-12(14)15/h8-10H,5-7H2,1-4H3,(H,13,15)
InChIKeyHRZNQEYZXKNOFZ-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.11
Rot. Bonds5

About 3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864532) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864532
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)CCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2S/c1-9(2)6-5-7-14-11(10(3)4)8-13-12(14)15/h8-10H,5-7H2,1-4H3,(H,13,15)
InChIKeyHRZNQEYZXKNOFZ-UHFFFAOYSA-N
XLogP4.11
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-5-(propan-2-yl)-1H-imidazole-2-thiol
CID 12519161
4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 113327980
Nhgabqwkthvjmr-uhfffaoysa-
CID 10899340
1-cyclohexyl-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519165
1-methyl-5-(2-methylpropyl)-1,3-dihydro-2H-imidazole-2-thione
CID 91713070
4-Pentan-3-yl-1,3-dihydroimidazole-2-thione
CID 20361671
4-butyl-3-methyl-1H-imidazole-2-thione
CID 23202686
3-hexyl-4-propyl-1H-imidazole-2-thione
CID 23319745
4-(2,3-Dimethylbutyl)-1,3-dihydroimidazole-2-thione
CID 91133437
4-[2,3-Dimethyl-2-(methylamino)butyl]-1,3-dihydroimidazole-2-thione
CID 91566924
4-cyclohexyl-3-methyl-1H-imidazole-2-thione
CID 123758189
4-(2-Propylhexyl)-1,3-dihydroimidazole-2-thione
CID 143389056

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64864532) is 3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)CCCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is HRZNQEYZXKNOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-9(2)6-5-7-14-11(10(3)4)8-13-12(14)15/h8-10H,5-7H2,1-4H3,(H,13,15).
What are the key properties of 3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 226.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).